N-(1,3-benzothiazol-6-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 376653
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C19H21N5OS/c1-14-12-20-6-5-17(14)23-7-2-8-24(10-9-23)19(25)22-15-3-4-16-18(11-15)26-13-21-16/h3-6,11-13H,2,7-10H2,1H3,(H,22,25)
• InChIKey: WLQPXSPIFZFSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-6-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-6-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-1,3-benzothiazol-6-yl-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.992907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5743058
• LogD (pH = 7.4): 1.6346676
• Log P: 2.5589373
• 摩尔折射率: 104.7601 cm^3
• 极化性: 39.86742 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2